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[ CAS No. 4727-72-4 ] {[proInfo.proName]}

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Chemical Structure| 4727-72-4
Chemical Structure| 4727-72-4
Structure of 4727-72-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4727-72-4 ]

CAS No. :4727-72-4 MDL No. :MFCD00006503
Formula : C12H17NO Boiling Point : -
Linear Structure Formula :- InChI Key :BPPZXJZYCOETDA-UHFFFAOYSA-N
M.W : 191.27 Pubchem ID :78461
Synonyms :

Calculated chemistry of [ 4727-72-4 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.3
TPSA : 23.47 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : 1.3
Log Po/w (WLOGP) : 1.11
Log Po/w (MLOGP) : 1.74
Log Po/w (SILICOS-IT) : 2.0
Consensus Log Po/w : 1.68

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.03
Solubility : 1.78 mg/ml ; 0.00933 mol/l
Class : Soluble
Log S (Ali) : -1.39
Solubility : 7.74 mg/ml ; 0.0405 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.72
Solubility : 0.362 mg/ml ; 0.00189 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 4727-72-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4727-72-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 4727-72-4 ]
  • Downstream synthetic route of [ 4727-72-4 ]

[ 4727-72-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 50-00-0 ]
  • [ 88381-98-0 ]
  • [ 67848-71-9 ]
  • [ 4727-72-4 ]
Reference: [1] European Journal of Organic Chemistry, 2015, vol. 2015, # 9, p. 2012 - 2022
  • 2
  • [ 4727-72-4 ]
  • [ 67848-71-9 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 26, p. 4873 - 4876
  • 3
  • [ 4727-72-4 ]
  • [ 112734-21-1 ]
Reference: [1] Patent: US5753679, 1998, A,
  • 4
  • [ 4727-72-4 ]
  • [ 224178-65-8 ]
Reference: [1] Patent: WO2012/126984, 2012, A1,
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